ITCMDBv1
IngredientID 21575

Holocalin

C14H17NO7

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21575
Core Entity Id
27167
Source Entity Count
1
Preferred Name
Holocalin
Name En
Pubchem Id
92323
Smiles Canonical
C1=CC(=CC(=C1)O)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
Molecular Formula
C14H17NO7
Molecular Weight
311.2900
Inchikey
KCVXNPDAHDGXFD-GMDXDWKASA-N
Inchi
InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1
Isomeric Smiles
C1=CC(=CC(=C1)O)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-1.2266
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.4650
Polar Surface Area
143.4000
Molecular Volume
246.9500
Alogp
-0.8980

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Holocalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Holocalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Holocalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Holocalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
西洋接骨木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YANG JIE GU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Elder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Hexopyranosyloxy)(3-hydroxyphenyl)acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(Hexopyranosyloxy)(3-hydroxyphenyl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(beta-D-Glucopyranosyloxy)(3-hydroxyphenyl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(beta-D-Glucopyranosyloxy)(3-hydroxyphenyl)acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-(3-Hydroxyphenyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-(3-Hydroxyphenyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
41753-54-2
Role
alias
Source
HERB_v2
Preferred
No
Name
41753-54-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10961956
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10961956
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 255-533-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 255-533-3
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00056599
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00056599
Role
alias
Source
HERB_v2
Preferred
No
Name
Zierin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
zierin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-(3-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
645-02-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9AS77VIF6N
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-, (S)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C08345
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80214744
Role
alias
Source
HERB_v2
Preferred
No
Name
O-.BETA.-D-GLUCOPYRANOSYL-L-M-HYDROXYMANDELONITRILE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9AS77VIF6N
Role
alias
Source
itcmdb_public
Preferred
No
Name
豚草紫菀;西洋接骨木;天脚板;田野棘豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUN CAO ZI WAN;XI YANG JIE GU MU;TIAN JIAO BAN;TIAN YE JI DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Upland White Aster;Black Elder;Chinese Aucuba;Yellow Oxytropis
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

西洋接骨木XI YANG JIE GU MUBlack Elder(Hexopyranosyloxy)(3-hydroxyphenyl)acetonitrile(R)-(beta-D-Glucopyranosyloxy)(3-hydroxyphenyl)acetonitrile(R)-2-(3-Hydroxyphenyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile41753-54-2DTXSID10961956EINECS 255-533-3NS00056599Zierin(2S)-2-(3-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile645-02-39AS77VIF6NBenzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-, (S)Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-, (S)-C08345DTXSID80214744O-.BETA.-D-GLUCOPYRANOSYL-L-M-HYDROXYMANDELONITRILEUNII-9AS77VIF6N豚草紫菀;西洋接骨木;天脚板;田野棘豆TUN CAO ZI WAN;XI YANG JIE GU MU;TIAN JIAO BAN;TIAN YE JI DOUUpland White Aster;Black Elder;Chinese Aucuba;Yellow Oxytropis

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029471HBIN048912
Npass
NPC238413NPC162731
Tcmid
958922984
Pub Chem
92323441473
Tcmbank
TCMBANKIN039192TCMBANKIN003127TCMBANKIN052054
Etcm Ingredient
HolocalinZierin
Itcmdb Generated
ITX-INGREDIENT-1B24A191DA6EITX-INGREDIENT-2A03C481C1FBITX-INGREDIENT-84842E536455

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.75444
Jx
2.03878
Jy
2.18356
Bic
0.78097
Cic
0.70499
Phi
5.44084
Sic
0.84191
Log D
-0.899
Sc 0
22
Sc 1
23
Sc 2
32
Alog P
-0.898
Chi 0
16.2756
Chi 1
10.4728
Chi 2
9.17734
In Ch I
InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1
Mol Wt
311.29
Pmi X
146.038
Energy
33.12
Sc 3 C
8
Sc 3 P
42
Smiles
C1=CC(=CC(=C1)O)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
Zagreb
110
Chi 3 C
1.53269
Chi 3 P
8.0492
Chi V 0
11.4804
Chi V 1
6.62114
Chi V 2
4.93748
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
4.30839
Mol Log P
-1.22662
Sc 3 Ch
0
Alog P Mr
71.79
Chi 3 Ch
0
Dipole X
1.33757
Dipole Y
0.82956
Dipole Z
-0.46748
Iac Mean
1.63306
In Ch Ikey
KCVXNPDAHDGXFD-GMDXDWKASA-N
Is Chiral
0
Tcm Name
西洋接骨木
Chi V 3 C
0.63966
Chi V 3 P
3.40886
Es Sum D O
0
Es Sum T N
9.173
E Adj Equ
281.523
E Adj Mag
384
Hba Count
2
Hbd Count
5
Iac Total
63.6894
Jurs Rasa
0.5271
Jurs Rncg
0.13333
Jurs Rncs
5.3147
Jurs Rpcg
0.1754
Jurs Rpcs
1.44044
Jurs Rpsa
0.47289
Jurs Sasa
498.466
Jurs Tasa
262.745
Jurs Tpsa
235.722
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
88.6379
Shadow Xz
46.0132
Shadow Yz
28.8783
Shadow Nu
3.75053
Tcm Name2
XI YANG JIE GU MU
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/09590.mol2
Reference
5217
Chi V 3 Ch
0
Dipole Mag
1.64189
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
47.73
Es Sum Ss O
10.486
Es Sum T Ch
0
Es Sum Ts C
1.841
Kappa 1 Am
16.7946
Kappa 2 Am
7.12721
Kappa 3 Am
3.62193
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
1
Es Sum Aa Ch
5.798
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.272
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-286.406
Jurs Dpsa 3
113.064
Jurs Fnsa 1
0.78728
Jurs Fnsa 2
-2.32343
Jurs Fnsa 3
-0.20352
Jurs Fpsa 1
0.21271
Jurs Fpsa 2
0.22839
Jurs Fpsa 3
0.02331
Jurs Pnsa 1
392.436
Jurs Pnsa 2
-1158.15
Jurs Pnsa 3
-101.443
Jurs Ppsa 1
106.03
Jurs Ppsa 3
11.6204
Jurs Wnsa 1
195.616
Jurs Wnsa 2
-577.299
Jurs Wnsa 3
-50.5662
Jurs Wpsa 1
52.8524
Jurs Wpsa 3
5.79236
Num Pi Bonds
0
Tcm Name En
Black Elder
Admet Psa 2 D
144.872
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
1
Es Sum Ss Ch2
-0.59
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.381
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-0.898
Admet Ext Ppb
-17.4008
Drug Likeness
0.465
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
8
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.29051
Shadow Xyfrac
0.61795
Shadow Xzfrac
0.77666
Shadow Yzfrac
0.7551
Strain Energy
27.64
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
311.101
Molecular Sasa
474.638
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9063
Shadow Ylength
9.62253
Shadow Zlength
3.97445
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC(=C1)O)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
418.861
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.69903
Admet Solubility
-0.221
Canonical Smiles
C1=CC(=CC(=C1)O)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
41753-54-2(R)-(beta-D-Glucopyranosyloxy)(3-hydroxyphenyl)acetonitrileEINECS 255-533-3DTXSID10961956NS00056599(Hexopyranosyloxy)(3-hydroxyphenyl)acetonitrile(R)-2-(3-Hydroxyphenyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile
Minimized Energy
5.48
Molecular Weight
311.100
Molecular Volume
246.95
Molecular Weight
311.29 g/mol
Num Macro Chains
0
Molecular Formula
C14H17NO7
Molecular Formula
C14H17NO7
Molecular Formula
C14H17NO7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
246.657
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.466
Admet Ext Hepatotoxic
-8.01148
Admet Unknown Alog P98
0
Molecular Surface Area
305.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
143.4
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.519
Admet Ext Ppb Applicability#Md
11.8408
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.4028
Admet Ext Ppb Applicability#Mdpvalue
0.13292
Molecular Fractional Polar Surface Area
0.47
Admet Ext Hepatotoxic Applicability#Md
8.51383
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.698531
Quantitative Estimate Of Drug Likeness（Qed）
0.465